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CAS 102338-87-4 4-Chloro-3,5-dihydroxybenzoic acid molecular structure lightbox
CAS RN: 102338-87-4

4-Chloro-3,5-dihydroxybenzoic acid

  • Product code: SSC-003621
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 0.1g, 0.25g, 1g
  • Available purity: ≥97%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 102338-87-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥97% 0 Out of Stock Beijing Inquiry
0.25g ≥97% 0 Out of Stock Shanghai Inquiry
1g ≥97% 0 Out of Stock Hong Kong Inquiry

102338-87-4 / 4-chloro-3,5-dihydroxybenzoic acid

4-Chloro-3,5-dihydroxybenzoic acid | alpha-Resorcylic acid, 4-chloro- | p-Chloro-3,5-dihydroxybenzoic acid

Standard CAS: 102338-87-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
102338-87-4
Multi CAS
No
Molecular Formula
C7H5ClO4
Molecular Weight
188.560000
Exact Mass
187.987636
SMILES
C1=C(C=C(C(=C1O)Cl)O)C(=O)O
InChI
InChI=1S/C7H5ClO4/c8-6-4(9)1-3(7(11)12)2-5(6)10/h1-2,9-10H,(H,11,12)
InChIKey
SQVGSLMYJNTJQV-UHFFFAOYSA-N
Synonyms
4-Chloro-3,5-dihydroxybenzoic acid alpha-Resorcylic acid, 4-chloro- p-Chloro-3,5-dihydroxybenzoic acid DTXSID20144915 RefChem:318500

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
3
Molar refractivity
41.74
TPSA
77.76

LogP / Solubility

WLOGP
1.45
MLOGP
1.27
XLogP3
1.7
Consensus LogP
1.47
Log S (ESOL)
-2.23
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.15
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.21
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.84

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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